Communesin D
| Internal ID | db522ba2-5879-4cee-bc5c-c20e5b629119 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Alpha carbolines |
| IUPAC Name | (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde |
| SMILES (Canonical) | CC=CC=CC(=O)N1CCC23C1N4CCC25C(NC6=CC=CC=C36)N(C7=CC=CC(=C57)C4C8C(O8)(C)C)C=O |
| SMILES (Isomeric) | C/C=C/C=C/C(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](NC6=CC=CC=C36)N(C7=CC=CC(=C57)[C@H]4[C@@H]8C(O8)(C)C)C=O |
| InChI | InChI=1S/C32H34N4O3/c1-4-5-6-14-24(38)34-17-15-31-21-11-7-8-12-22(21)33-28-32(31)16-18-35(29(31)34)26(27-30(2,3)39-27)20-10-9-13-23(25(20)32)36(28)19-37/h4-14,19,26-29,33H,15-18H2,1-3H3/b5-4+,14-6+/t26-,27+,28+,29+,31-,32-/m0/s1 |
| InChI Key | BKJFWWFPUSKVTE-NSUYYRTMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H34N4O3 |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 522.26309096 g/mol |
| Topological Polar Surface Area (TPSA) | 68.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL507587 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | - | 0.5853 | 58.53% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7644 | 76.44% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9834 | 98.34% |
| P-glycoprotein inhibitior | + | 0.9219 | 92.19% |
| P-glycoprotein substrate | + | 0.6778 | 67.78% |
| CYP3A4 substrate | + | 0.7015 | 70.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | + | 0.5445 | 54.45% |
| CYP2C9 inhibition | + | 0.5435 | 54.35% |
| CYP2C19 inhibition | + | 0.5976 | 59.76% |
| CYP2D6 inhibition | - | 0.8021 | 80.21% |
| CYP1A2 inhibition | - | 0.5951 | 59.51% |
| CYP2C8 inhibition | + | 0.6703 | 67.03% |
| CYP inhibitory promiscuity | + | 0.6644 | 66.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6381 | 63.81% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | - | 0.7988 | 79.88% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9056 | 90.56% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8584 | 85.84% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5795 | 57.95% |
| Acute Oral Toxicity (c) | III | 0.5866 | 58.66% |
| Estrogen receptor binding | + | 0.7977 | 79.77% |
| Androgen receptor binding | + | 0.7705 | 77.05% |
| Thyroid receptor binding | + | 0.6563 | 65.63% |
| Glucocorticoid receptor binding | + | 0.7336 | 73.36% |
| Aromatase binding | - | 0.4877 | 48.77% |
| PPAR gamma | + | 0.7332 | 73.32% |
| Honey bee toxicity | - | 0.8558 | 85.58% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.00% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 92.52% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.71% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.51% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.04% | 89.63% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.30% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.38% | 99.23% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.50% | 95.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.54% | 94.08% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.55% | 96.39% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.18% | 90.24% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.56% | 88.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.39% | 97.93% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.28% | 96.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.74% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.41% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.27% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 44575540 |
| LOTUS | LTS0087592 |
| wikiData | Q77505012 |